4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline

C13H13N5 — CID 113290443

IUPAC4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline
SMILESNc1ccc(CCc2nnc3cnccn23)cc1
InChIInChI=1S/C13H13N5/c14-11-4-1-10(2-5-11)3-6-12-16-17-13-9-15-7-8-18(12)13/h1-2,4-5,7-9H,3,6,14H2
InChIKeyFMMYCHAHGUNVPU-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.49
Rot. Bonds3

About 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline

4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline (PubChem CID 113290443) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline
PubChem CID113290443
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline
SMILESNc1ccc(CCc2nnc3cnccn23)cc1
InChIInChI=1S/C13H13N5/c14-11-4-1-10(2-5-11)3-6-12-16-17-13-9-15-7-8-18(12)13/h1-2,4-5,7-9H,3,6,14H2
InChIKeyFMMYCHAHGUNVPU-UHFFFAOYSA-N
XLogP1.49
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethanamine
CID 16770347
3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 590449
2-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]ethanamine
CID 43665678
N-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)aniline
CID 54924493
3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline
CID 78962030
[1-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)cyclobutyl]methanamine
CID 81161196
4-[2-(1-propylimidazo[4,5-c]pyridin-2-yl)ethyl]aniline
CID 115339636
4-[2-(1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]aniline
CID 115339638
7-methyl-3-[2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 82061309
3-(2,3-dihydro-1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 80577077
2-methyl-5-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline
CID 43479051
2-chloro-5-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline
CID 43479089

Frequently Asked Questions

What is the IUPAC name of 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline?
The IUPAC name of 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline (CID 113290443) is 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline?
The canonical SMILES for 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline is Nc1ccc(CCc2nnc3cnccn23)cc1.
What is the InChIKey of 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline?
The InChIKey is FMMYCHAHGUNVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c14-11-4-1-10(2-5-11)3-6-12-16-17-13-9-15-7-8-18(12)13/h1-2,4-5,7-9H,3,6,14H2.
What are the key properties of 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline?
4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline has a molecular weight of 239.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]aniline is sourced from PubChem (CID 113290443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).